N-[(2-bromo-3,4-difluorophenyl)-(3,4-dimethylcyclohexyl)methyl]ethanamine

C17H24BrF2N — CID 107539367

IUPACN-[(2-bromo-3,4-difluorophenyl)-(3,4-dimethylcyclohexyl)methyl]ethanamine
SMILESCCNC(c1ccc(F)c(F)c1Br)C1CCC(C)C(C)C1
InChIInChI=1S/C17H24BrF2N/c1-4-21-17(12-6-5-10(2)11(3)9-12)13-7-8-14(19)16(20)15(13)18/h7-8,10-12,17,21H,4-6,9H2,1-3H3
InChIKeyNLJBNQBMUPVXIV-UHFFFAOYSA-N
MW360.29 g/mol
LogP5.45
Rot. Bonds4

About N-[(2-bromo-3,4-difluorophenyl)-(3,4-dimethylcyclohexyl)methyl]ethanamine

N-[(2-bromo-3,4-difluorophenyl)-(3,4-dimethylcyclohexyl)methyl]ethanamine (PubChem CID 107539367) has the molecular formula C17H24BrF2N and a molecular weight of 360.29 g/mol. Its IUPAC name is N-[(2-bromo-3,4-difluorophenyl)-(3,4-dimethylcyclohexyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-bromo-3,4-difluorophenyl)-(3,4-dimethylcyclohexyl)methyl]ethanamine
PubChem CID107539367
Molecular FormulaC17H24BrF2N
Molecular Weight360.29 g/mol
Exact Mass359.11
IUPAC NameN-[(2-bromo-3,4-difluorophenyl)-(3,4-dimethylcyclohexyl)methyl]ethanamine
SMILESCCNC(c1ccc(F)c(F)c1Br)C1CCC(C)C(C)C1
InChIInChI=1S/C17H24BrF2N/c1-4-21-17(12-6-5-10(2)11(3)9-12)13-7-8-14(19)16(20)15(13)18/h7-8,10-12,17,21H,4-6,9H2,1-3H3
InChIKeyNLJBNQBMUPVXIV-UHFFFAOYSA-N
XLogP5.45
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.29
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze N-[(2-bromo-3,4-difluorophenyl)-(3,4-dimethylcyclohexyl)methyl]ethanamine with MolForge

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Related Compounds

1-(2-bromo-3,4-difluorophenyl)-1-(3,4-dimethylcyclohexyl)-N-methylmethanamine
CID 107539161
N-[(2-bromo-3,4-difluorophenyl)-(4-ethylcyclohexyl)methyl]ethanamine
CID 107539192
N-[(2-bromo-3,4-difluorophenyl)-(3-ethylcyclohexyl)methyl]ethanamine
CID 107539188
N-[(2,6-difluoro-3-methylphenyl)-(3,4-dimethylcyclohexyl)methyl]ethanamine
CID 104989303
N-[(4-methylcyclohexyl)-(2,3,4-trifluorophenyl)methyl]ethanamine
CID 63415395
N-[(5-bromofuran-2-yl)-(3,4-dimethylcyclohexyl)methyl]ethanamine
CID 104989489
N-[(2-bromo-5-methoxyphenyl)-(3,4-dimethylcyclohexyl)methyl]ethanamine
CID 105154411
N-[(3-bromophenyl)-(3,4-dimethylcyclohexyl)methyl]ethanamine
CID 64739441
N-[(3,4-dimethylcyclohexyl)-pyridin-4-ylmethyl]ethanamine
CID 64738432
[(2-bromo-3,4-difluorophenyl)-(3,5-dimethylcyclohexyl)methyl]hydrazine
CID 107541415
N-[(2-fluoro-5-methylphenyl)-(3-methylcyclopentyl)methyl]ethanamine
CID 65415800
N-[(2,3-difluoro-4-methylphenyl)-(4-methylcyclohexyl)methyl]ethanamine
CID 107513270

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-3,4-difluorophenyl)-(3,4-dimethylcyclohexyl)methyl]ethanamine?
The IUPAC name of N-[(2-bromo-3,4-difluorophenyl)-(3,4-dimethylcyclohexyl)methyl]ethanamine (CID 107539367) is N-[(2-bromo-3,4-difluorophenyl)-(3,4-dimethylcyclohexyl)methyl]ethanamine.
What is the SMILES notation for N-[(2-bromo-3,4-difluorophenyl)-(3,4-dimethylcyclohexyl)methyl]ethanamine?
The canonical SMILES for N-[(2-bromo-3,4-difluorophenyl)-(3,4-dimethylcyclohexyl)methyl]ethanamine is CCNC(c1ccc(F)c(F)c1Br)C1CCC(C)C(C)C1.
What is the InChIKey of N-[(2-bromo-3,4-difluorophenyl)-(3,4-dimethylcyclohexyl)methyl]ethanamine?
The InChIKey is NLJBNQBMUPVXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrF2N/c1-4-21-17(12-6-5-10(2)11(3)9-12)13-7-8-14(19)16(20)15(13)18/h7-8,10-12,17,21H,4-6,9H2,1-3H3.
What are the key properties of N-[(2-bromo-3,4-difluorophenyl)-(3,4-dimethylcyclohexyl)methyl]ethanamine?
N-[(2-bromo-3,4-difluorophenyl)-(3,4-dimethylcyclohexyl)methyl]ethanamine has a molecular weight of 360.29 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-3,4-difluorophenyl)-(3,4-dimethylcyclohexyl)methyl]ethanamine is sourced from PubChem (CID 107539367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).